Molecule
ID:44390
General Information
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-6-10(13)12(2)8-5-7(11(14)15)3-4-9(8)16-6/h3-6H,1-2H3,(H,14,15)
InChIKey
LUJIBMNZMWTEDM-UHFFFAOYSA-N
Canonic Smiles
O=C1C(C)Oc2c(N1C)cc(cc2)C(=O)O
Isomeric Smiles
N1(C(=O)C(Oc2c1cc(C(=O)O)cc2)C)C
Calculated Properties
JChem
Acid pKa
4.197697
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.47583798
LogD (pH = 7.4)
-2.1899948
Log P
0.84502715
Molar Refractivity
55.6911
Polarizability
21.240051
Polar Surface Area
66.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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